(3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

C36H28N8O6S2 — CID 6176391

About (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

(3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 6176391) has the molecular formula C36H28N8O6S2 and a molecular weight of 732.80 g/mol. Its IUPAC name is (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
• PubChem CID: 6176391
• Molecular Formula: C36H28N8O6S2
• Molecular Weight: 732.80 g/mol
• Exact Mass: 732.16
• IUPAC Name: (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
• SMILES: Cc1cc(/N=N/c2ccc(Sc3ccc(N/N=C4\C=CC(=O)C(C(=O)O)=C4)cc3)cc2)c(N)c(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)c1N
• InChI: InChI=1S/C36H28N8O6S2/c1-20-18-30(34(38)35(33(20)37)44-42-29-15-17-32(52(48,49)50)27-5-3-2-4-26(27)29)43-40-22-8-13-25(14-9-22)51-24-11-6-21(7-12-24)39-41-23-10-16-31(45)28(19-23)36(46)47/h2-19,39H,37-38H2,1H3,(H,46,47)(H,48,49,50)/b41-23+,43-40+,44-42+
• InChIKey: HJNVJVISIGAGPK-KXQJMGCVSA-N
• XLogP: 8.46
• TPSA: 234.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.80
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?

The IUPAC name of (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (CID 6176391) is (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

What is the SMILES notation for (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?

The canonical SMILES for (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is Cc1cc(/N=N/c2ccc(Sc3ccc(N/N=C4\C=CC(=O)C(C(=O)O)=C4)cc3)cc2)c(N)c(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)c1N.

What is the InChIKey of (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?

The InChIKey is HJNVJVISIGAGPK-KXQJMGCVSA-N. The full InChI is InChI=1S/C36H28N8O6S2/c1-20-18-30(34(38)35(33(20)37)44-42-29-15-17-32(52(48,49)50)27-5-3-2-4-26(27)29)43-40-22-8-13-25(14-9-22)51-24-11-6-21(7-12-24)39-41-23-10-16-31(45)28(19-23)36(46)47/h2-19,39H,37-38H2,1H3,(H,46,47)(H,48,49,50)/b41-23+,43-40+,44-42+.

What are the key properties of (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?

(3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 732.80 g/mol, XLogP of 8.46, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 6176391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).